methyl (2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoate

• ChemBase编号: 119788
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H12N2O4/c1-7(11(16)18-2)14-10(15)8-5-3-4-6-9(8)13-12(14)17/h3-7H,1-2H3,(H,13,17)/t7-/m0/s1
• InChIKey: ZJWAWEVTTODGEX-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoate
• IUPAC传统名: methyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoate
• 别名: (S)-methyl 2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoate

登记号

• PubChem SID: 162108132
• PubChem CID: 16394708

理论计算性质

• Acid pKa: 11.369784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8132647
• LogD (pH = 7.4): 1.813221
• Log P: 1.8132652
• 摩尔折射率: 64.0204 cm^3
• 极化性: 23.695988 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true